(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22FN3OS2 — CID 126149056

About (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126149056) has the molecular formula C27H22FN3OS2 and a molecular weight of 487.63 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126149056
• Molecular Formula: C27H22FN3OS2
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.12
• IUPAC Name: (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)cn(Cc3ccccc3F)c12
• InChI: InChI=1S/C27H22FN3OS2/c1-2-19-9-5-10-22-21(17-30(25(19)22)16-20-8-3-4-11-23(20)28)13-24-26(32)31(27(33)34-24)15-18-7-6-12-29-14-18/h3-14,17H,2,15-16H2,1H3/b24-13-
• InChIKey: BEKSAIYLTRTSKX-CFRMEGHHSA-N
• XLogP: 6.19
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126149056) is (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)cn(Cc3ccccc3F)c12.

What is the InChIKey of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BEKSAIYLTRTSKX-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22FN3OS2/c1-2-19-9-5-10-22-21(17-30(25(19)22)16-20-8-3-4-11-23(20)28)13-24-26(32)31(27(33)34-24)15-18-7-6-12-29-14-18/h3-14,17H,2,15-16H2,1H3/b24-13-.

What are the key properties of (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 487.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126149056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).